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MMsINC code: MMs02285488

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

Oc1c(O)cc(cc1O)\C=C\C(OCCc1ccccc1)=O

InChI:

InChI=1/C17H16O5/c18-14-10-13(11-15(19)17(14)21)6-7-16(20)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-19,21H,8-9H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.472 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.01595	SlogP: 2.60247	Reactive groups: 0

Topological Properties
Globularity: 0.0289945	Sterimol/B1: 3.53398	Sterimol/B2: 3.60877	Sterimol/B3: 3.70789
Sterimol/B4: 4.83508	Sterimol/L: 19.2724

Surface and Volume Properties
Accessible surface: 572.219	Positive charged surface: 333.232	Negative charged surface: 238.987	Volume: 282.375
Hydrophobic surface: 389.12	Hydrophilic surface: 183.099

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.